- Date: 2012/06/04 16:50
- Name: T.Ohwaki
- Dear Dr. Nishida,
I'm Ohwaki. Thank you for your question.
Could you let me give an answer
on behalf of Prof. Ozaki, please?
d orbitals, d1-d5, correspond to
d3z^2-r^2, dx^2-y^2, dxy, dxz, and dyz,
respectively. You can find this order of d orbitals
in *.out file, "Decomposed Mulliken populations".